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PUBCHEM-ZINC05835733

 MMsINC code: MMs03407915
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)C(C)C
InChI:   InChI=1/C18H19NO3/c1-12(2)16(18(21)22)19-17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.68398  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286892  Sterimol/B1: 2.41218  Sterimol/B2: 3.86384  Sterimol/B3: 4.62166
  Sterimol/B4: 4.74299  Sterimol/L: 17.4731 
 
 Surface and Volume Properties
  Accessible surface: 552.488  Positive charged surface: 296.057  Negative charged surface: 246.174  Volume: 294.25
  Hydrophobic surface: 409.435  Hydrophilic surface: 143.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03407916
PUBCHEM-ZINC05835733